Simultaneous spatial and temporal coarse-graining: From atomistic models to continuum elastodynamics
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Mechanics and Physics of Solids"
DOI: 10.1016/j.jmps.2019.05.004
Abstract: Abstract This paper aims at providing a new angle to the classical thermodynamic description of the elastodynamics of solids at finite temperature via the simultaneous spatio-temporal coarse-graining of the atomistic Hamiltonian equations of motion. First,… read more here.
Keywords: coarse graining; description; graining atomistic; spatial temporal ... See more keywords
EXCOGITO, an Extensible Coarse-Graining Toolbox for the Investigation of Biomolecules by Means of Low-Resolution Representations
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.4c00490
Abstract: Bottom-up coarse-grained (CG) models proved to be essential to complement and sometimes even replace all-atom representations of soft matter systems and biological macromolecules. The development of low-resolution models takes the moves from the reduction of… read more here.
Keywords: low resolution; graining toolbox; coarse graining; resolution ... See more keywords
Bottom-up Coarse-Graining: Principles and Perspectives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00643
Abstract: Large-scale computational molecular models provide scientists a means to investigate the effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship between variations on the molecular scale and macroscopic observable properties facilitates an understanding… read more here.
Keywords: system; coarse graining; behavior; bottom coarse ... See more keywords
Structural Coarse-Graining via Multiobjective Optimization with Differentiable Simulation.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c01348
Abstract: In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation… read more here.
Keywords: optimization differentiable; coarse graining; optimization; multiobjective optimization ... See more keywords
Elastic Properties of Defective 2D Polymers from Regression Driven Coarse-Graining
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c01339
Abstract: Two-dimensional polymers (2DPs) are an interesting class of polymers due to their reticular synthetic assembly, which make them an ideal platform for designing materials with specific target properties. Predicting and understanding their elastic behavior is… read more here.
Keywords: polymers regression; coarse graining; regression driven; defective polymers ... See more keywords
The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01081
Abstract: When viewed through a coarse-grained lens, important molecular and biophysical systems can appear to undergo discrete, switch-like state changes in addition to more continuous configurational motions. One of our recent papers described a theory for… read more here.
Keywords: coarse graining; ultra coarse; grained sites; equilibrium ... See more keywords
Coarse-Graining of Slit-Confined Star Polymers in Solvents of Varying Quality
Sign Up to like & getrecommendations! Published in 2025 at "Macromolecules"
DOI: 10.1021/acs.macromol.5c01343
Abstract: We investigate star polymers with varying functionalities and under varying solvent conditions confined within a slit geometry. Our approach involves accurately estimating and validating the effective interaction by directly computing the force between a pair… read more here.
Keywords: quality; star; graining slit; slit confined ... See more keywords
Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity.
Sign Up to like & getrecommendations! Published in 2018 at "Macromolecules"
DOI: 10.1021/acs.macromol.7b02560
Abstract: Developing temperature transferable coarse-grained (CG) models is essential for the computational prediction of polymeric glass-forming (GF) material behavior, but their dynamics are often greatly altered from those of all-atom (AA) models mainly because of the… read more here.
Keywords: coarse graining; polymer viscoelasticity; energy renormalization; coarse ... See more keywords
Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics
Sign Up to like & getrecommendations! Published in 2023 at "ACS Central Science"
DOI: 10.1021/acscentsci.2c01200
Abstract: The aim of molecular coarse-graining approaches is to recover relevant physical properties of the molecular system via a lower-resolution model that can be more efficiently simulated. Ideally, the lower resolution still accounts for the degrees… read more here.
Keywords: dicing optimal; coarse graining; degrees freedom; slicing dicing ... See more keywords
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03857
Abstract: Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the… read more here.
Keywords: coarse graining; structure; water; prediction ... See more keywords
Coarse graining and adsorption in bottlebrush-colloid mixtures.
Sign Up to like & getrecommendations! Published in 2021 at "Soft matter"
DOI: 10.1039/d1sm00141h
Abstract: We study the adsorption properties in bottlebrush/colloid binary mixtures by combining scaling theories, theoretical predictions, self-consistent field computations (SCFC), and molecular dynamics simulations. In particular, we focus on adsorption in the case in which an… read more here.
Keywords: coarse graining; adsorption; adsorption bottlebrush; bottlebrush colloid ... See more keywords